24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|QC强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 订阅

管理团队 (金币库 106955 充值 )

主管区长：
月只蓝小红豆
主管版主：
zhou2009paramecium86

杰出贡献者

专家顾问：
beeflyjieweiggdh卡开发发dxcharlaryjpchou
荣誉版主：
lei0736zzgybwuli8aylayl08nono2009fegg7502zzy870720zuuv2010csfn御剑江湖yjcmwgkgmy1990ben_ladengcenwanglailjw4010
荣誉成员：
erylingjetheyo_123gkf高
19061121/191首页上一页119120121122123124下一页
全部 文章故事 个人文集 Gaussian 量化图形可视化软件 NBO/AIM ADF/Dalton Molpro/Molcas Gamess/Q-Chem HyperChem/NWChem ChemOffice Multiwfn Turbomole/ORCA SAPT/AOMix/Swizard Semi-empirical 量化新手直通车 Linux应用 其他 版务
回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 【博士招生】太原理工大学2026化工博士 N1ce_try 2026-02-27 刚刚
[量化新手 ] [已完结]模拟气液界面 (0/197) xyj880506 2012-10-31 2012-11-01 18:14:53 by xyj880506
[Gaussian] [已完结]请教各位老师，如何利用GAUSS09 计算单体OR二聚物的载流子迁移率？ (0/279) lozai 2012-10-31 2012-11-01 18:13:49 by lozai
[Gaussian] irc 计算没有结果 (10/1200) lei234 2012-09-08 2012-11-01 18:12:32 by xiemin8761
[Gaussian] [已完结]gaussview虚原子 (5/1323) lyl0514 2012-10-25 2012-11-01 14:53:10 by lyl0514
[量化图形 ] [已完结]如何从cif晶体文件中，提取分子坐标，转入chem3d？ (1/4097) 龙山狮崖 2012-10-31 2012-11-01 13:49:49 by ylzhao
[Gaussian] [已完结]求带有溶剂化效应计算的文章，不胜感激！ (6/948) zhaoyxcas 2012-09-17 2012-11-01 10:49:25 by damihu2011
[Gaussian] [已完结]Mayer键级分析如何做？ (3/2720) 1160193784 2012-10-31 2012-11-01 10:14:52 by shenhai1315
[Gaussian] [专家] Gaussian计算超极化率的符号错误 (评阅+5) (1/1003) beefly 2012-11-01 2012-11-01 09:23:37 by lihb734
[Gaussian] [已完结]关于BSSE校正，为什么基组越大，BSSE值越大? (5/1095) gouyi 2012-10-31 2012-11-01 09:01:53 by gujing136
[Gaussian] [已完结]请教：关于前线分子轨道的2个问题 (4/1337) lingzg2007 2012-10-31 2012-11-01 03:36:17 by sobereva
[其他] [已完结]van der Waals 体积该怎么理解？ (3/1167) zhl1987091 2012-10-30 2012-11-01 03:28:07 by sobereva
[其他] [已完结]谁能告诉我下 Mg和CaH在超低温下能否发生反应 (3/397) lihao_1990 2012-10-29 2012-11-01 02:19:47 by virtualzx
[Gaussian] [已完结]TD-DFT优化设置问题 (2/574) hongjianga 2012-10-25 2012-10-31 23:12:07 by gmy1990
[Gaussian] [已完结]温度 (1/351) dreamer314 2012-10-31 2012-10-31 19:07:28 by gujing136
[个人文集] 通向凝聚态物理和量子化学的终极之路--密度矩阵重整化群，从矩阵乘积态到张量网态 (19/4574) chrinide 2011-05-06 2012-10-31 19:03:38 by mljphy
[Gaussian] [已完结]软件 (2/453) 717414324 2012-10-22 2012-10-31 16:43:48 by caby张
[Gaussian] [已完结]有关计算红外的问题 (1/288) fujinglin525 2012-10-12 2012-10-31 15:15:28 by tqquickly
[Gaussian] [已完结]关于IRC运行的问题    ( 1 2 ) (11/1558) ldzh0531 2012-03-16 2012-10-31 15:07:58 by xiemin8761
[Gaussian] [已完结]自定义溶剂计算    ( 1 2 ) (11/2245) c_chi 2012-10-29 2012-10-31 11:07:12 by duweiyuan
[Gaussian] [已完结][关贴]高斯求助 晶体计算，基组优化 (0/579) ice_rain 2012-10-31 2012-10-31 10:50:25 by ice_rain
[Gaussian] [已完结]怎么会maximum number of interations exceed，求高人指点迷津 (3/908) fight1man 2012-10-25 2012-10-31 10:26:51 by ylzhao
[Gaussian] 关于高斯计算分子结构 (10/3252) chwpan2002 2012-09-07 2012-10-31 10:07:39 by jsuwxh
[Gaussian] [已完结]请教高手有没有杯芳烃【4】【6】【8】的结构 (2/473) xixiuyanyang 2012-09-05 2012-10-31 09:15:57 by xixiuyanyang
[量化新手 ] [已完结]关于trace of a density matrix (3/765) scpchaos 2012-10-31 2012-10-31 08:46:13 by abdoman
[Gaussian] 【讨论】Gaussian优化后对称性变化不？ (11/1855) baoyuan6969 2010-11-28 2012-10-31 06:08:13 by woxiangfei
[其他] [已完结]外行求问基元反应动力学理论 (2/673) disenchanted 2012-10-30 2012-10-30 23:21:55 by wangth0921
[其他] [已完结]谁申请过海军实验室的NRLMOL软件？ (4/906) ikea1984 2011-05-22 2012-10-30 21:46:54 by beefly
[Gaussian] [已完结]TDDFT计算光谱 (8/1544) aqyzgsab 2012-10-29 2012-10-30 17:39:21 by gujing136
[Gaussian] [已完结]高斯能模拟CV曲线吗？求相关文献 (0/182) 佳佳8905 2012-10-30 2012-10-30 13:33:21 by 佳佳8905
[Gaussian] [已完结]菜鸟求教：CASSCF电子数和轨道数 (5/1507) aqyzgsab 2012-10-26 2012-10-30 10:02:02 by aqyzgsab
[Gaussian] 高斯09 极化率 (0/340) xxjiang 2012-10-22 2012-10-30 09:41:21 by xxjiang
[HyperCh ] [已完结]求助2012年高性能计算化学软件NWChem讲习班学习资料 (0/650) wangcui2011 2012-10-29 2012-10-30 09:38:01 by wangcui2011
[量化新手 ] [已完结]RHF not converged (1/335) luqing6879 2012-10-30 2012-10-30 07:53:40 by luqing6879
[Gaussian] [已完结]求助Morse Potential Function的计算 (2/613) liangshash 2012-10-22 2012-10-29 22:47:47 by liangshash
[ADF/Dal ] [已完结][关贴]怎样将MS中的分子导入putty进行计算，绝对新手急急急 (1/392) 幸运兔 2012-10-25 2012-10-29 20:55:08 by mingtao
[Gaussian] [已完结]请教高斯计算中化学键出现断键和成新键的问题    ( 1 2 ) (10/5507) fullerenec60 2012-10-16 2012-10-29 20:53:25 by 喻儿在线
[Gaussian] [已完结]关于OVGF的问题 (1/399) 312080310 2012-10-26 2012-10-29 20:50:28 by virtualzx
[Gaussian] [已完结]菜鸟求助：单占轨道能量 (7/919) aqyzgsab 2012-10-19 2012-10-29 17:51:09 by gujing136
[Gaussian] [已完结]gaussian无法优化得到苯亲核取代的σ-络合物 (8/1141) baiyihui 2012-10-18 2012-10-29 09:35:06 by 喻儿在线
[Gamess/ ] [已完结]【求助】aug-cc-pvtz基组在Gamess中怎么输入，谢谢！ (1/850) vividelife 2012-10-28 2012-10-28 23:06:51 by virtualzx
[Gaussian] [已完结]Gaussion 加水进行优化计算出错，求高手进来看看啊，感激不尽,焦急阿 (5/744) fight1man 2012-10-25 2012-10-28 19:58:04 by fight1man
[Gaussian] [已完结]势能面扫描 (2/472) 李晓绒 2012-10-23 2012-10-28 14:37:26 by 李晓绒
[Gaussian] [已完结]过渡态的能量居然比前一个中间体的能量，这种情况会发生吗？求这篇文献写文章用。 (3/780) wslnwzj 2012-10-21 2012-10-28 14:37:03 by lxhlxh052c
[Gaussian] [已完结]关于第一超极化率计算中 核的贡献 怎么算 (3/720) lijing00011 2012-10-23 2012-10-28 14:36:26 by lijing00011
[Gaussian] 【转载】Gaussian入门技巧七（关于BSSE） (1/940) honey宝贝 2011-04-02 2012-10-28 14:35:29 by dai_shen844
[Molpro/ ] [已完结]MOLPRO (1/431) 一树鸟语 2012-10-26 2012-10-28 11:41:40 by virtualzx
[Gaussian] [已完结]CPHF方法可以用来优化结构吗 (5/684) lijing00011 2012-10-28 2012-10-28 11:11:03 by zy54382
[量化图形 ] [已完结]gaussview虚原子变真实原子 (3/906) lyl0514 2012-10-26 2012-10-28 09:46:54 by lyl0514
[Gaussian] [已完结]irc (4/1159) dreamer314 2012-10-25 2012-10-27 21:47:43 by qianniandaxi
[Gaussian] [已完结]调结构 (3/295) lmingshu 2012-10-26 2012-10-27 20:54:47 by gujing136
[其他] 原来写简历和写文章的秘诀一样，关键在于包装 (23/1132) 雨晨田木 2012-10-25 2012-10-27 19:52:45 by 安德
[其他] [已完结]基团名称 (3/467) ivylxjlove 2012-10-26 2012-10-27 18:35:51 by ZJboy
[量化图形 ] [已完结]gaussview打开文件出错 (4/1285) celine蔡 2012-10-27 2012-10-27 17:57:21 by celine蔡
[Gaussian] [已完结]求助Al(H2O)63+中Al-O键的键能用高斯怎么计算 (1/1211) zzf306 2012-10-26 2012-10-27 17:31:43 by gujing136
[量化新手 ] [已完结]请教一个规律问题    ( 1 2 ) (19/1547) 落花飞雪 2012-10-23 2012-10-27 14:16:35 by qianniandaxi
[Gaussian] [已完结]怎么通过高斯软件比较氢原子的酸性强弱 (2/1198) 熊猫GG 2012-10-25 2012-10-27 01:39:06 by sobereva
[Gaussian] [已完结]分子距离 确定    ( 1 2 ) (12/1238) xiaoyue1610 2012-10-24 2012-10-26 22:40:42 by xiaoyue1610
[Gaussian] [已完结]求助一个计算分子偶极矩的问题 (1/636) feynman1965 2012-10-22 2012-10-26 21:25:28 by gujing136
[量化图形 ] [已完结]如何在MS中doml3模块计算磁矩 (1/1003) hellokaili 2012-10-23 2012-10-26 20:24:18 by gkf高
[Gaussian] [已完结]Scan扫描 (5/625) lmingshu 2012-10-22 2012-10-26 17:13:55 by qianniandaxi
[Gaussian] [已完结][关贴]请教从TD-DFT计算中怎么得到最大吸附波长 (1/408) wmxyz21 2012-10-25 2012-10-26 17:05:04 by gujing136
[Gaussian] [已完结]收敛问题 (2/452) 469187892 2012-10-25 2012-10-26 16:49:59 by meteoric30
[Gaussian] [已完结]KS轨道 (0/366) 312080310 2012-10-26 2012-10-26 16:45:12 by 312080310
[Gaussian] [已完结][关贴]link文件的输入格式 (2/671) 泡泡咕咕龙 2012-10-22 2012-10-26 14:08:53 by 泡泡咕咕龙
[量化新手 ] [已完结]关于电子自旋的符号问题 (2/1119) DSkai 2012-10-14 2012-10-26 11:58:42 by virtualzx
[其他] [已完结][关贴]G03中的(Polarized solute)-Solvent 的值在G09中怎么找到    ( 1 2 ) (10/1254) duchunmei 2012-10-23 2012-10-26 10:29:34 by duchunmei
[Gaussian] [已完结]高斯09的溶剂化能到底包含哪几项？ (6/2432) kaegi 2011-06-02 2012-10-26 07:38:54 by tjliumanhua
[Gaussian] [已完结]求助！！！！QST2计算出错 (5/1071) sigma92286 2011-11-28 2012-10-26 06:51:58 by 春雨飞飞
[Gaussian] [已完结]计算出现l401错误,请达人帮助 (2/1180) hou_j_h 2011-10-27 2012-10-26 06:44:58 by 春雨飞飞
[量化新手 ] [已完结]如何得到d轨道对homo能级的贡献 (6/1857) sss0234 2012-10-25 2012-10-25 22:13:49 by qianniandaxi
[Gaussian] [已完结]用qst3找过渡态，找到的却不是自己想要的，怎么办？ (1/314) 银色蒲公英 2012-10-16 2012-10-25 21:55:29 by qianniandaxi
[Gaussian] [已完结]过渡态 (5/603) dreamer314 2012-10-25 2012-10-25 21:35:41 by qianniandaxi
[量化图形 ] [已完结]ms (2/478) liudan_1111 2012-10-25 2012-10-25 20:43:19 by liudan_1111
[Gaussian] [已完结]Gaussview 确定分子方向后，怎样测量分子高度 (0/795) sarahere 2012-10-25 2012-10-25 16:26:20 by sarahere
[Gaussian] [已完结]高斯计算L716错误 (0/1073) yangwenpeng 2012-10-23 2012-10-25 16:14:47 by yangwenpeng
[量化新手 ] [已完结]态密度函数 (2/771) 漱 2012-10-22 2012-10-25 15:45:43 by 漱
[版务] [关贴]【其他】********版主评阅线(此线下面的帖子斑竹已阅\上面的没阅)***有问题PM版主*** (评阅+7) (金币≥65535)(2/311) heyo_123 2011-04-11 2012-10-25 14:25:10 by gmy1990
[Gaussian] [已完结]基组问题 (6/748) dreamer314 2012-10-22 2012-10-25 12:34:29 by xwy1027
[Gaussian] [已完结]优化 (3/459) lmingshu 2012-10-24 2012-10-25 10:28:04 by lishijunzong
[Gaussian] [已完结][关贴]有关IRC初始结构的选择 (2/300) lxhlxh052c 2012-10-23 2012-10-25 09:36:03 by pwzhou
[其他] [已完结]分析 (2/280) 767550995 2012-10-24 2012-10-25 08:27:02 by 767550995
[量化新手 ] [已完结]请描述一下 Hartree-Fock公式的推导 (3/1051) skysky112211 2012-10-24 2012-10-24 23:52:15 by virtualzx
[Gaussian] [已完结]对于稀有气体Xe用什么基组？ (7/1018) polaris2 2012-10-23 2012-10-24 19:32:10 by gujing136
[Gaussian] [已完结]高斯错误L401 (1/3850) MVP41 2012-10-24 2012-10-24 18:50:05 by lishijunzong
[Gaussian] [已完结]Gaussian 2070错误~ 求高手帮解决 (金币≥100)(4/130) 晓玉儿 2011-04-23 2012-10-24 13:23:16 by damihu2011
[其他] [已完结]求文献中尿嘧啶与四个水分子图形的原始坐标信息查找 (2/321) CMLY 2012-10-23 2012-10-24 09:16:04 by CMLY
[Gaussian] [已完结]自旋多重度 (1/860) lmingshu 2012-10-23 2012-10-24 05:45:34 by zhangmt
[Gaussian] [已完结]求助 G3B3的最原始的文献 不甚感激 (4/541) bj-925 2012-10-21 2012-10-23 21:44:52 by bj-925
[Gaussian] [已完结]优化T1态出现的错误 求助！！！！ (2/501) liu261591984 2012-10-22 2012-10-23 17:41:31 by liu261591984
[Gaussian] [已完结]用SMD算溶剂下单点能，自由能应该用哪个 (8/2650) taylorwang 2012-10-17 2012-10-23 15:24:27 by taylorwang
[其他] 错把“弥撒”当“弥散”    ( 1 2 ) (14/1610) yjcmwgk 2012-10-20 2012-10-23 10:19:55 by 孟娜娜
[Gaussian] [已完结]一个很简单的分子优化，HOMO形状差异很大    ( 1 2 ) (18/1460) zhurl123 2012-10-18 2012-10-23 08:50:36 by zhurl123
[量化新手 ] [已完结]请通俗讲解什么是exchange potential (4/786) feynman1965 2012-10-22 2012-10-23 08:19:50 by lihb734
[其他] 小卒区长说脏话的方式实在太特殊啦 (3/641) wanguangli 2012-10-21 2012-10-23 01:39:13 by ZJboy
[其他] [已完结]括号内解释 (2/375) lmingshu 2012-08-18 2012-10-22 18:57:11 by lmingshu
[Gamess/ ] [已完结]请问编译好的GAMESS可以移植到别的类似操作系统机器上直接用吗？ (5/1374) jianqin 2012-07-09 2012-10-22 18:25:57 by 寒雨人生
[Gaussian] [已完结]高斯计算分子光谱时出错    ( 1 2 3 ) (21/2270) realmanster 2012-05-19 2012-10-22 12:50:02 by ZJboy
[Gaussian] [已完结]优化后的问题 (3/484) 铁甲威虫 2012-10-21 2012-10-21 17:54:32 by liweiyi123456
[Gaussian] 【求助】L801错误 (8/2429) Duncunqu 2010-11-08 2012-10-21 14:05:39 by 小热胖胖
[量化新手 ] [已完结]价键法和分子轨道法到底哪个正确啊？ (5/1300) csuflyingfish 2012-10-20 2012-10-21 13:15:03 by guangguangww
19061121/191首页上一页119120121122123124下一页
相关版块跳转
查看